About N-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
N-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118393464) has the molecular formula C27H20F4N6O3
and a molecular weight of 552.49 g/mol. Its IUPAC name is N-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.
Molecular Properties
| Compound Name | N-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide |
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| PubChem CID | 118393464 |
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| Molecular Formula | C27H20F4N6O3 |
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| Molecular Weight | 552.49 g/mol |
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| Exact Mass | 552.15 |
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| IUPAC Name | N-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide |
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| SMILES | Cn1ccc(-c2cc(C(=O)Nc3cnc(CN4C(=O)CCC4=O)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1 |
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| InChI | InChI=1S/C27H20F4N6O3/c1-36-10-9-20(35-36)16-11-17(19(28)12-18(16)27(29,30)31)26(40)33-21-13-32-22(14-37-23(38)7-8-24(37)39)34-25(21)15-5-3-2-4-6-15/h2-6,9-13H,7-8,14H2,1H3,(H,33,40) |
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| InChIKey | LSCULTXGLQKMLV-UHFFFAOYSA-N |
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| XLogP | 4.60 |
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| TPSA | 110.08 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 552.49 |
| LogP ≤ 5 | 4.60 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (CID 118393464) is N-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is Cn1ccc(-c2cc(C(=O)Nc3cnc(CN4C(=O)CCC4=O)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1.
What is the InChIKey of N-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is LSCULTXGLQKMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F4N6O3/c1-36-10-9-20(35-36)16-11-17(19(28)12-18(16)27(29,30)31)26(40)33-21-13-32-22(14-37-23(38)7-8-24(37)39)34-25(21)15-5-3-2-4-6-15/h2-6,9-13H,7-8,14H2,1H3,(H,33,40).
What are the key properties of N-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
N-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 552.49 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118393464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).